USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.0226 X(o=-0.023,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0768 X(o=-0.077,f=-0.00086) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.045 -2.377 -3.035 1.00 11.00 N ATOM 2 CA ARG A 1 -3.363 -2.934 -3.283 1.00 3.05 C ATOM 3 C ARG A 1 -3.819 -3.773 -2.087 1.00 62.23 C ATOM 4 O ARG A 1 -3.459 -4.944 -1.974 1.00 11.32 O ATOM 5 CB ARG A 1 -3.366 -3.805 -4.540 1.00 63.51 C ATOM 6 CG ARG A 1 -4.597 -3.519 -5.403 1.00 15.45 C ATOM 7 CD ARG A 1 -4.197 -2.856 -6.724 1.00 74.13 C ATOM 8 NE ARG A 1 -3.374 -3.787 -7.527 1.00 4.54 N ATOM 9 CZ ARG A 1 -3.863 -4.869 -8.170 1.00 42.31 C ATOM 10 NH1 ARG A 1 -5.178 -5.166 -8.107 1.00 24.14 N ATOM 11 NH2 ARG A 1 -3.035 -5.632 -8.860 1.00 61.35 N ATOM 0 H1 ARG A 1 -1.748 -1.810 -3.855 1.00 11.00 H new ATOM 0 H2 ARG A 1 -2.077 -1.773 -2.189 1.00 11.00 H new ATOM 0 H3 ARG A 1 -1.365 -3.149 -2.883 1.00 11.00 H new ATOM 0 HA ARG A 1 -4.052 -2.102 -3.431 1.00 3.05 H new ATOM 0 HB2 ARG A 1 -2.461 -3.618 -5.118 1.00 63.51 H new ATOM 0 HB3 ARG A 1 -3.352 -4.858 -4.257 1.00 63.51 H new ATOM 0 HG2 ARG A 1 -5.129 -4.449 -5.605 1.00 15.45 H new ATOM 0 HG3 ARG A 1 -5.284 -2.870 -4.860 1.00 15.45 H new ATOM 0 HD2 ARG A 1 -5.089 -2.571 -7.282 1.00 74.13 H new ATOM 0 HD3 ARG A 1 -3.639 -1.941 -6.527 1.00 74.13 H new ATOM 0 HE ARG A 1 -2.374 -3.600 -7.599 1.00 4.54 H new ATOM 0 HH11 ARG A 1 -5.810 -4.571 -7.571 1.00 24.14 H new ATOM 0 HH12 ARG A 1 -5.540 -5.985 -8.595 1.00 24.14 H new ATOM 0 HH21 ARG A 1 -2.043 -5.400 -8.901 1.00 61.35 H new ATOM 0 HH22 ARG A 1 -3.388 -6.453 -9.352 1.00 61.35 H new ATOM 24 N ARG A 2 -4.602 -3.142 -1.226 1.00 41.43 N ATOM 25 CA ARG A 2 -5.111 -3.816 -0.043 1.00 63.22 C ATOM 26 C ARG A 2 -6.619 -4.038 -0.164 1.00 1.13 C ATOM 27 O ARG A 2 -7.358 -3.849 0.801 1.00 64.44 O ATOM 28 CB ARG A 2 -4.822 -3.003 1.221 1.00 43.10 C ATOM 29 CG ARG A 2 -3.353 -2.575 1.274 1.00 31.32 C ATOM 30 CD ARG A 2 -3.231 -1.069 1.519 1.00 40.13 C ATOM 31 NE ARG A 2 -3.577 -0.755 2.923 1.00 73.30 N ATOM 32 CZ ARG A 2 -3.502 0.480 3.463 1.00 61.02 C ATOM 33 NH1 ARG A 2 -3.093 1.529 2.719 1.00 71.34 N ATOM 34 NH2 ARG A 2 -3.836 0.646 4.729 1.00 73.11 N ATOM 0 H ARG A 2 -4.897 -2.170 -1.323 1.00 41.43 H new ATOM 0 HA ARG A 2 -4.605 -4.778 0.033 1.00 63.22 H new ATOM 0 HB2 ARG A 2 -5.462 -2.121 1.245 1.00 43.10 H new ATOM 0 HB3 ARG A 2 -5.064 -3.597 2.103 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -2.840 -3.119 2.067 1.00 31.32 H new ATOM 0 HG3 ARG A 2 -2.860 -2.836 0.338 1.00 31.32 H new ATOM 0 HD2 ARG A 2 -2.215 -0.738 1.304 1.00 40.13 H new ATOM 0 HD3 ARG A 2 -3.893 -0.527 0.843 1.00 40.13 H new ATOM 0 HE ARG A 2 -3.892 -1.520 3.520 1.00 73.30 H new ATOM 0 HH11 ARG A 2 -2.838 1.392 1.741 1.00 71.34 H new ATOM 0 HH12 ARG A 2 -3.039 2.459 3.135 1.00 71.34 H new ATOM 0 HH21 ARG A 2 -4.145 -0.152 5.284 1.00 73.11 H new ATOM 0 HH22 ARG A 2 -3.785 1.572 5.153 1.00 73.11 H new ATOM 47 N SER A 3 -7.032 -4.436 -1.360 1.00 44.33 N ATOM 48 CA SER A 3 -8.440 -4.685 -1.621 1.00 53.52 C ATOM 49 C SER A 3 -8.726 -6.187 -1.552 1.00 64.14 C ATOM 50 O SER A 3 -9.882 -6.600 -1.486 1.00 44.14 O ATOM 51 CB SER A 3 -8.854 -4.127 -2.982 1.00 21.51 C ATOM 52 OG SER A 3 -8.393 -2.793 -3.176 1.00 64.01 O ATOM 0 H SER A 3 -6.416 -4.592 -2.158 1.00 44.33 H new ATOM 0 HA SER A 3 -9.026 -4.175 -0.857 1.00 53.52 H new ATOM 0 HB2 SER A 3 -8.457 -4.766 -3.771 1.00 21.51 H new ATOM 0 HB3 SER A 3 -9.940 -4.151 -3.068 1.00 21.51 H new ATOM 0 HG SER A 3 -8.677 -2.474 -4.058 1.00 64.01 H new ATOM 58 N ARG A 4 -7.652 -6.963 -1.572 1.00 13.22 N ATOM 59 CA ARG A 4 -7.773 -8.410 -1.514 1.00 4.11 C ATOM 60 C ARG A 4 -7.782 -8.884 -0.060 1.00 41.40 C ATOM 61 O ARG A 4 -8.242 -9.986 0.234 1.00 54.52 O ATOM 62 CB ARG A 4 -6.622 -9.089 -2.258 1.00 61.45 C ATOM 63 CG ARG A 4 -6.860 -9.074 -3.769 1.00 71.32 C ATOM 64 CD ARG A 4 -6.226 -10.296 -4.436 1.00 31.44 C ATOM 65 NE ARG A 4 -7.150 -10.857 -5.448 1.00 64.34 N ATOM 66 CZ ARG A 4 -7.468 -10.240 -6.606 1.00 31.53 C ATOM 67 NH1 ARG A 4 -6.938 -9.037 -6.910 1.00 12.51 N ATOM 68 NH2 ARG A 4 -8.306 -10.833 -7.437 1.00 73.10 N ATOM 0 H ARG A 4 -6.694 -6.617 -1.628 1.00 13.22 H new ATOM 0 HA ARG A 4 -8.712 -8.684 -1.994 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -5.686 -8.580 -2.029 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -6.518 -10.118 -1.913 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -7.931 -9.059 -3.972 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -6.442 -8.163 -4.198 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -5.284 -10.016 -4.907 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -5.994 -11.051 -3.685 1.00 31.44 H new ATOM 0 HE ARG A 4 -7.572 -11.766 -5.258 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -6.291 -8.586 -6.263 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -7.184 -8.578 -7.787 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -8.702 -11.743 -7.199 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -8.557 -10.381 -8.316 1.00 73.10 H new ATOM 81 N LYS A 5 -7.270 -8.028 0.811 1.00 31.13 N ATOM 82 CA LYS A 5 -7.213 -8.344 2.229 1.00 25.30 C ATOM 83 C LYS A 5 -8.475 -7.817 2.915 1.00 52.43 C ATOM 84 O LYS A 5 -9.280 -8.596 3.424 1.00 44.23 O ATOM 85 CB LYS A 5 -5.914 -7.821 2.843 1.00 65.21 C ATOM 86 CG LYS A 5 -5.711 -8.377 4.254 1.00 51.12 C ATOM 87 CD LYS A 5 -4.884 -9.664 4.223 1.00 42.22 C ATOM 88 CE LYS A 5 -4.314 -9.984 5.607 1.00 72.30 C ATOM 89 NZ LYS A 5 -3.325 -11.080 5.519 1.00 50.31 N ATOM 0 H LYS A 5 -6.890 -7.115 0.563 1.00 31.13 H new ATOM 0 HA LYS A 5 -7.196 -9.424 2.379 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -5.071 -8.103 2.213 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -5.937 -6.732 2.877 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -5.209 -7.633 4.873 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -6.679 -8.574 4.714 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -5.506 -10.492 3.882 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -4.070 -9.560 3.506 1.00 42.22 H new ATOM 0 HE2 LYS A 5 -3.844 -9.095 6.028 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -5.121 -10.268 6.282 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 -2.948 -11.284 6.467 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -3.784 -11.932 5.138 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -2.546 -10.795 4.891 1.00 50.31 H new ATOM 102 N ASN A 6 -8.606 -6.499 2.909 1.00 23.22 N ATOM 103 CA ASN A 6 -9.756 -5.859 3.525 1.00 41.53 C ATOM 104 C ASN A 6 -9.786 -6.200 5.016 1.00 3.14 C ATOM 105 O ASN A 6 -9.971 -7.358 5.388 1.00 51.33 O ATOM 106 CB ASN A 6 -11.063 -6.353 2.900 1.00 43.31 C ATOM 107 CG ASN A 6 -11.900 -5.183 2.383 1.00 34.01 C ATOM 108 OD1 ASN A 6 -12.233 -5.093 1.213 1.00 44.12 O ATOM 109 ND2 ASN A 6 -12.222 -4.293 3.318 1.00 51.31 N ATOM 0 H ASN A 6 -7.935 -5.857 2.487 1.00 23.22 H new ATOM 0 HA ASN A 6 -9.666 -4.784 3.370 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -10.843 -7.037 2.081 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -11.634 -6.915 3.639 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -12.780 -3.475 3.073 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -11.911 -4.428 4.280 1.00 51.31 H new ATOM 116 N GLY A 7 -9.600 -5.171 5.830 1.00 4.03 N ATOM 117 CA GLY A 7 -9.604 -5.348 7.272 1.00 10.12 C ATOM 118 C GLY A 7 -8.885 -4.190 7.967 1.00 55.24 C ATOM 119 O GLY A 7 -9.197 -3.858 9.110 1.00 35.53 O ATOM 0 H GLY A 7 -9.446 -4.212 5.518 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -10.631 -5.412 7.632 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -9.118 -6.289 7.528 1.00 10.12 H new ATOM 123 N ILE A 8 -7.936 -3.607 7.249 1.00 13.44 N ATOM 124 CA ILE A 8 -7.170 -2.494 7.783 1.00 34.31 C ATOM 125 C ILE A 8 -7.468 -1.237 6.964 1.00 71.33 C ATOM 126 O ILE A 8 -7.521 -0.134 7.508 1.00 42.31 O ATOM 127 CB ILE A 8 -5.683 -2.848 7.848 1.00 64.54 C ATOM 128 CG1 ILE A 8 -5.031 -2.252 9.097 1.00 4.34 C ATOM 129 CG2 ILE A 8 -4.962 -2.425 6.568 1.00 1.41 C ATOM 130 CD1 ILE A 8 -5.332 -3.103 10.333 1.00 60.33 C ATOM 0 H ILE A 8 -7.680 -3.885 6.301 1.00 13.44 H new ATOM 0 HA ILE A 8 -7.468 -2.284 8.810 1.00 34.31 H new ATOM 0 HB ILE A 8 -5.594 -3.932 7.924 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -3.953 -2.184 8.952 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -5.396 -1.237 9.253 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -3.907 -2.688 6.641 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -5.406 -2.937 5.714 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -5.059 -1.347 6.435 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -4.857 -2.657 11.207 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -6.410 -3.148 10.490 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -4.944 -4.111 10.184 1.00 60.33 H new ATOM 142 N GLY A 9 -7.653 -1.444 5.668 1.00 23.40 N ATOM 143 CA GLY A 9 -7.943 -0.340 4.768 1.00 64.01 C ATOM 144 C GLY A 9 -9.315 0.267 5.070 1.00 23.31 C ATOM 145 O GLY A 9 -9.534 1.456 4.844 1.00 23.42 O ATOM 0 H GLY A 9 -7.608 -2.359 5.220 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -7.173 0.425 4.866 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -7.915 -0.690 3.736 1.00 64.01 H new ATOM 149 N TYR A 10 -10.202 -0.577 5.575 1.00 32.14 N ATOM 150 CA TYR A 10 -11.546 -0.138 5.910 1.00 31.33 C ATOM 151 C TYR A 10 -11.536 0.769 7.141 1.00 62.51 C ATOM 152 O TYR A 10 -12.320 1.714 7.228 1.00 4.42 O ATOM 153 CB TYR A 10 -12.336 -1.408 6.234 1.00 75.02 C ATOM 154 CG TYR A 10 -12.379 -1.751 7.724 1.00 35.32 C ATOM 155 CD1 TYR A 10 -13.100 -0.959 8.594 1.00 52.11 C ATOM 156 CD2 TYR A 10 -11.697 -2.854 8.198 1.00 11.53 C ATOM 157 CE1 TYR A 10 -13.139 -1.282 9.996 1.00 55.12 C ATOM 158 CE2 TYR A 10 -11.737 -3.177 9.600 1.00 34.52 C ATOM 159 CZ TYR A 10 -12.456 -2.375 10.430 1.00 42.22 C ATOM 160 OH TYR A 10 -12.495 -2.680 11.756 1.00 65.41 O ATOM 0 H TYR A 10 -10.017 -1.563 5.760 1.00 32.14 H new ATOM 0 HA TYR A 10 -11.981 0.427 5.086 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -13.356 -1.292 5.869 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -11.897 -2.245 5.692 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -13.635 -0.097 8.223 1.00 52.11 H new ATOM 0 HD2 TYR A 10 -11.134 -3.474 7.517 1.00 11.53 H new ATOM 0 HE1 TYR A 10 -13.698 -0.670 10.688 1.00 55.12 H new ATOM 0 HE2 TYR A 10 -11.208 -4.037 9.984 1.00 34.52 H new ATOM 0 HH TYR A 10 -11.963 -3.486 11.922 1.00 65.41 H new ATOM 170 N ALA A 11 -10.638 0.452 8.064 1.00 62.43 N ATOM 171 CA ALA A 11 -10.516 1.226 9.286 1.00 51.34 C ATOM 172 C ALA A 11 -10.207 2.683 8.933 1.00 31.44 C ATOM 173 O ALA A 11 -10.778 3.602 9.518 1.00 51.04 O ATOM 174 CB ALA A 11 -9.442 0.603 10.181 1.00 34.10 C ATOM 0 H ALA A 11 -9.989 -0.331 7.989 1.00 62.43 H new ATOM 0 HA ALA A 11 -11.453 1.213 9.843 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -9.351 1.184 11.098 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -9.723 -0.421 10.427 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -8.487 0.601 9.656 1.00 34.10 H new ATOM 180 N ILE A 12 -9.304 2.847 7.977 1.00 10.41 N ATOM 181 CA ILE A 12 -8.912 4.177 7.540 1.00 0.11 C ATOM 182 C ILE A 12 -10.063 4.812 6.757 1.00 73.14 C ATOM 183 O ILE A 12 -10.240 6.028 6.783 1.00 4.51 O ATOM 184 CB ILE A 12 -7.597 4.118 6.759 1.00 54.43 C ATOM 185 CG1 ILE A 12 -6.690 5.293 7.125 1.00 15.21 C ATOM 186 CG2 ILE A 12 -7.856 4.040 5.254 1.00 35.32 C ATOM 187 CD1 ILE A 12 -7.432 6.624 6.985 1.00 12.32 C ATOM 0 H ILE A 12 -8.833 2.082 7.493 1.00 10.41 H new ATOM 0 HA ILE A 12 -8.718 4.819 8.400 1.00 0.11 H new ATOM 0 HB ILE A 12 -7.072 3.206 7.042 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -6.334 5.177 8.149 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -5.811 5.293 6.480 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -6.905 3.999 4.723 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -8.435 3.144 5.030 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -8.413 4.921 4.934 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -6.764 7.443 7.251 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -7.765 6.748 5.955 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -8.296 6.630 7.649 1.00 12.32 H new ATOM 199 N GLY A 13 -10.816 3.958 6.078 1.00 42.02 N ATOM 200 CA GLY A 13 -11.946 4.420 5.290 1.00 33.53 C ATOM 201 C GLY A 13 -13.069 4.937 6.190 1.00 10.52 C ATOM 202 O GLY A 13 -13.850 5.796 5.784 1.00 23.01 O ATOM 0 H GLY A 13 -10.665 2.949 6.058 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -11.623 5.212 4.615 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -12.319 3.605 4.670 1.00 33.53 H new ATOM 206 N TYR A 14 -13.113 4.394 7.397 1.00 14.02 N ATOM 207 CA TYR A 14 -14.128 4.789 8.360 1.00 70.43 C ATOM 208 C TYR A 14 -13.854 6.195 8.898 1.00 14.24 C ATOM 209 O TYR A 14 -14.731 7.058 8.865 1.00 60.31 O ATOM 210 CB TYR A 14 -14.031 3.787 9.511 1.00 14.31 C ATOM 211 CG TYR A 14 -14.583 4.309 10.840 1.00 4.42 C ATOM 212 CD1 TYR A 14 -15.855 4.840 10.897 1.00 41.55 C ATOM 213 CD2 TYR A 14 -13.808 4.250 11.980 1.00 53.34 C ATOM 214 CE1 TYR A 14 -16.375 5.332 12.146 1.00 55.51 C ATOM 215 CE2 TYR A 14 -14.327 4.742 13.230 1.00 41.30 C ATOM 216 CZ TYR A 14 -15.585 5.258 13.251 1.00 42.45 C ATOM 217 OH TYR A 14 -16.076 5.723 14.431 1.00 60.40 O ATOM 0 H TYR A 14 -12.462 3.683 7.731 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.115 4.798 7.897 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -14.571 2.881 9.236 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -12.987 3.507 9.648 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -16.461 4.887 10.004 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -12.812 3.835 11.935 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -17.369 5.750 12.204 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -13.731 4.702 14.130 1.00 41.30 H new ATOM 0 HH TYR A 14 -15.404 5.606 15.134 1.00 60.40 H new ATOM 227 N ALA A 15 -12.634 6.382 9.381 1.00 33.33 N ATOM 228 CA ALA A 15 -12.234 7.668 9.927 1.00 61.23 C ATOM 229 C ALA A 15 -12.083 8.676 8.785 1.00 51.23 C ATOM 230 O ALA A 15 -12.650 9.766 8.836 1.00 13.42 O ATOM 231 CB ALA A 15 -10.945 7.502 10.732 1.00 42.44 C ATOM 0 H ALA A 15 -11.910 5.664 9.405 1.00 33.33 H new ATOM 0 HA ALA A 15 -12.995 8.051 10.607 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -10.645 8.467 11.141 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -11.113 6.798 11.547 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -10.156 7.123 10.082 1.00 42.44 H new ATOM 237 N PHE A 16 -11.315 8.275 7.782 1.00 72.32 N ATOM 238 CA PHE A 16 -11.083 9.129 6.630 1.00 10.04 C ATOM 239 C PHE A 16 -12.384 9.387 5.866 1.00 61.43 C ATOM 240 O PHE A 16 -12.761 10.537 5.648 1.00 11.24 O ATOM 241 CB PHE A 16 -10.106 8.389 5.714 1.00 75.50 C ATOM 242 CG PHE A 16 -9.473 9.271 4.636 1.00 65.01 C ATOM 243 CD1 PHE A 16 -9.890 10.556 4.477 1.00 14.42 C ATOM 244 CD2 PHE A 16 -8.494 8.771 3.836 1.00 2.10 C ATOM 245 CE1 PHE A 16 -9.304 11.375 3.477 1.00 32.25 C ATOM 246 CE2 PHE A 16 -7.907 9.590 2.836 1.00 4.54 C ATOM 247 CZ PHE A 16 -8.324 10.874 2.677 1.00 75.03 C ATOM 0 H PHE A 16 -10.846 7.370 7.744 1.00 72.32 H new ATOM 0 HA PHE A 16 -10.687 10.091 6.955 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -9.314 7.952 6.322 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -10.630 7.564 5.232 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -10.668 10.953 5.112 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -8.163 7.751 3.961 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -9.636 12.395 3.351 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -7.129 9.193 2.201 1.00 4.54 H new ATOM 0 HZ PHE A 16 -7.877 11.496 1.916 1.00 75.03 H new ATOM 257 N GLY A 17 -13.031 8.298 5.481 1.00 31.25 N ATOM 258 CA GLY A 17 -14.282 8.391 4.747 1.00 1.51 C ATOM 259 C GLY A 17 -15.340 9.142 5.559 1.00 71.55 C ATOM 260 O GLY A 17 -16.307 9.656 5.000 1.00 12.31 O ATOM 0 H GLY A 17 -12.713 7.346 5.663 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -14.115 8.903 3.799 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -14.643 7.391 4.509 1.00 1.51 H new ATOM 264 N ALA A 18 -15.120 9.181 6.864 1.00 10.12 N ATOM 265 CA ALA A 18 -16.042 9.860 7.759 1.00 31.33 C ATOM 266 C ALA A 18 -15.894 11.373 7.585 1.00 53.22 C ATOM 267 O ALA A 18 -16.881 12.076 7.378 1.00 31.25 O ATOM 268 CB ALA A 18 -15.782 9.411 9.198 1.00 62.04 C ATOM 0 H ALA A 18 -14.316 8.753 7.324 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.072 9.599 7.518 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -16.474 9.921 9.869 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -15.929 8.334 9.275 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -14.758 9.658 9.477 1.00 62.04 H new ATOM 274 N VAL A 19 -14.653 11.827 7.676 1.00 75.24 N ATOM 275 CA VAL A 19 -14.363 13.245 7.531 1.00 21.44 C ATOM 276 C VAL A 19 -14.670 13.679 6.097 1.00 20.13 C ATOM 277 O VAL A 19 -15.179 14.777 5.873 1.00 40.13 O ATOM 278 CB VAL A 19 -12.917 13.528 7.945 1.00 35.54 C ATOM 279 CG1 VAL A 19 -12.713 13.268 9.439 1.00 33.10 C ATOM 280 CG2 VAL A 19 -11.936 12.705 7.106 1.00 4.32 C ATOM 0 H VAL A 19 -13.837 11.240 7.848 1.00 75.24 H new ATOM 0 HA VAL A 19 -14.998 13.835 8.192 1.00 21.44 H new ATOM 0 HB VAL A 19 -12.715 14.583 7.758 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -11.677 13.477 9.707 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -13.374 13.916 10.015 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -12.942 12.226 9.662 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -10.916 12.925 7.420 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -12.139 11.643 7.247 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -12.054 12.960 6.053 1.00 4.32 H new ATOM 290 N GLU A 20 -14.349 12.797 5.163 1.00 53.44 N ATOM 291 CA GLU A 20 -14.585 13.077 3.756 1.00 24.40 C ATOM 292 C GLU A 20 -16.087 13.155 3.476 1.00 34.13 C ATOM 293 O GLU A 20 -16.519 13.893 2.591 1.00 2.22 O ATOM 294 CB GLU A 20 -13.915 12.026 2.869 1.00 23.33 C ATOM 295 CG GLU A 20 -12.410 11.960 3.135 1.00 70.53 C ATOM 296 CD GLU A 20 -11.615 12.232 1.856 1.00 11.13 C ATOM 297 OE1 GLU A 20 -11.470 13.394 1.450 1.00 71.23 O ATOM 298 OE2 GLU A 20 -11.139 11.181 1.278 1.00 34.11 O ATOM 0 H GLU A 20 -13.927 11.888 5.352 1.00 53.44 H new ATOM 0 HA GLU A 20 -14.140 14.043 3.517 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -14.363 11.050 3.054 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -14.092 12.264 1.820 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -12.139 12.690 3.898 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -12.149 10.977 3.528 1.00 70.53 H new ATOM 306 N ARG A 21 -16.841 12.385 4.245 1.00 31.12 N ATOM 307 CA ARG A 21 -18.286 12.359 4.090 1.00 13.02 C ATOM 308 C ARG A 21 -18.860 13.771 4.219 1.00 41.42 C ATOM 309 O ARG A 21 -19.790 14.135 3.501 1.00 24.24 O ATOM 310 CB ARG A 21 -18.936 11.454 5.138 1.00 43.11 C ATOM 311 CG ARG A 21 -19.578 10.229 4.484 1.00 43.42 C ATOM 312 CD ARG A 21 -19.714 9.080 5.487 1.00 4.14 C ATOM 313 NE ARG A 21 -21.009 9.179 6.197 1.00 25.42 N ATOM 314 CZ ARG A 21 -22.188 8.767 5.683 1.00 62.14 C ATOM 315 NH1 ARG A 21 -22.244 8.223 4.449 1.00 72.23 N ATOM 316 NH2 ARG A 21 -23.284 8.903 6.405 1.00 31.42 N ATOM 0 H ARG A 21 -16.479 11.774 4.977 1.00 31.12 H new ATOM 0 HA ARG A 21 -18.506 11.964 3.098 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -18.186 11.133 5.861 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -19.692 12.014 5.689 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -20.561 10.494 4.093 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -18.974 9.907 3.636 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -19.646 8.124 4.968 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -18.893 9.113 6.204 1.00 4.14 H new ATOM 0 HE ARG A 21 -21.011 9.584 7.133 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -21.392 8.121 3.898 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -23.138 7.914 4.068 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -23.233 9.314 7.337 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -24.182 8.597 6.031 1.00 31.42 H new ATOM 329 N ALA A 22 -18.282 14.528 5.139 1.00 25.01 N ATOM 330 CA ALA A 22 -18.724 15.893 5.372 1.00 13.32 C ATOM 331 C ALA A 22 -18.383 16.750 4.150 1.00 3.22 C ATOM 332 O ALA A 22 -19.186 17.579 3.725 1.00 34.04 O ATOM 333 CB ALA A 22 -18.083 16.426 6.655 1.00 13.24 C ATOM 0 H ALA A 22 -17.511 14.222 5.733 1.00 25.01 H new ATOM 0 HA ALA A 22 -19.805 15.928 5.509 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -18.415 17.450 6.829 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -18.379 15.800 7.497 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -16.998 16.408 6.554 1.00 13.24 H new ATOM 339 N VAL A 23 -17.191 16.519 3.619 1.00 25.41 N ATOM 340 CA VAL A 23 -16.735 17.259 2.455 1.00 13.32 C ATOM 341 C VAL A 23 -17.709 17.031 1.298 1.00 62.22 C ATOM 342 O VAL A 23 -17.776 17.836 0.370 1.00 41.33 O ATOM 343 CB VAL A 23 -15.297 16.863 2.114 1.00 61.24 C ATOM 344 CG1 VAL A 23 -14.812 17.588 0.857 1.00 13.45 C ATOM 345 CG2 VAL A 23 -14.360 17.125 3.294 1.00 40.44 C ATOM 0 H VAL A 23 -16.528 15.830 3.973 1.00 25.41 H new ATOM 0 HA VAL A 23 -16.722 18.329 2.663 1.00 13.32 H new ATOM 0 HB VAL A 23 -15.285 15.792 1.909 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -13.787 17.289 0.637 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -15.455 17.328 0.016 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -14.848 18.665 1.021 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -13.345 16.834 3.024 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -14.379 18.185 3.545 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -14.687 16.542 4.155 1.00 40.44 H new ATOM 355 N LEU A 24 -18.440 15.930 1.389 1.00 12.00 N ATOM 356 CA LEU A 24 -19.407 15.586 0.360 1.00 11.05 C ATOM 357 C LEU A 24 -20.778 16.144 0.747 1.00 5.54 C ATOM 358 O LEU A 24 -21.584 16.478 -0.120 1.00 33.33 O ATOM 359 CB LEU A 24 -19.407 14.077 0.108 1.00 25.20 C ATOM 360 CG LEU A 24 -18.068 13.468 -0.314 1.00 52.31 C ATOM 361 CD1 LEU A 24 -18.205 11.964 -0.566 1.00 60.34 C ATOM 362 CD2 LEU A 24 -17.489 14.201 -1.526 1.00 44.02 C ATOM 0 H LEU A 24 -18.382 15.264 2.160 1.00 12.00 H new ATOM 0 HA LEU A 24 -19.132 16.045 -0.590 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -19.741 13.577 1.017 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -20.143 13.858 -0.665 1.00 25.20 H new ATOM 0 HG LEU A 24 -17.362 13.595 0.506 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -17.239 11.556 -0.865 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -18.541 11.471 0.346 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -18.932 11.793 -1.360 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -16.538 13.748 -1.805 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -18.185 14.128 -2.362 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -17.332 15.250 -1.276 1.00 44.02 H new ATOM 374 N GLY A 25 -21.000 16.230 2.051 1.00 31.43 N ATOM 375 CA GLY A 25 -22.258 16.742 2.564 1.00 73.02 C ATOM 376 C GLY A 25 -22.944 15.712 3.464 1.00 31.34 C ATOM 377 O GLY A 25 -23.450 14.700 2.983 1.00 12.43 O ATOM 0 H GLY A 25 -20.329 15.953 2.767 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -22.079 17.659 3.126 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -22.915 17.000 1.734 1.00 73.02 H new ATOM 381 N GLY A 26 -22.938 16.006 4.757 1.00 0.50 N ATOM 382 CA GLY A 26 -23.552 15.118 5.729 1.00 61.40 C ATOM 383 C GLY A 26 -24.590 15.861 6.572 1.00 23.03 C ATOM 384 O GLY A 26 -25.764 15.924 6.205 1.00 15.52 O ATOM 0 H GLY A 26 -22.518 16.847 5.153 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -24.027 14.283 5.215 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -22.784 14.698 6.379 1.00 61.40 H new ATOM 388 N SER A 27 -24.122 16.408 7.684 1.00 13.12 N ATOM 389 CA SER A 27 -24.995 17.145 8.581 1.00 34.11 C ATOM 390 C SER A 27 -24.179 17.742 9.730 1.00 13.05 C ATOM 391 O SER A 27 -23.219 17.133 10.197 1.00 33.04 O ATOM 392 CB SER A 27 -26.106 16.247 9.129 1.00 4.33 C ATOM 393 OG SER A 27 -25.906 15.929 10.504 1.00 0.23 O ATOM 0 H SER A 27 -23.149 16.355 7.984 1.00 13.12 H new ATOM 0 HA SER A 27 -25.463 17.952 8.018 1.00 34.11 H new ATOM 0 HB2 SER A 27 -27.068 16.746 9.008 1.00 4.33 H new ATOM 0 HB3 SER A 27 -26.149 15.327 8.547 1.00 4.33 H new ATOM 0 HG SER A 27 -26.637 15.356 10.817 1.00 0.23 H new ATOM 399 N ARG A 28 -24.593 18.927 10.153 1.00 70.33 N ATOM 400 CA ARG A 28 -23.915 19.615 11.238 1.00 43.53 C ATOM 401 C ARG A 28 -24.886 20.544 11.968 1.00 22.32 C ATOM 402 O ARG A 28 -24.649 21.748 12.060 1.00 72.04 O ATOM 403 CB ARG A 28 -22.731 20.433 10.717 1.00 60.53 C ATOM 404 CG ARG A 28 -22.987 20.919 9.289 1.00 63.52 C ATOM 405 CD ARG A 28 -24.175 21.881 9.242 1.00 24.21 C ATOM 406 NE ARG A 28 -23.830 23.147 9.928 1.00 52.41 N ATOM 407 CZ ARG A 28 -24.650 24.216 10.000 1.00 1.45 C ATOM 408 NH1 ARG A 28 -25.872 24.183 9.428 1.00 72.51 N ATOM 409 NH2 ARG A 28 -24.237 25.296 10.638 1.00 75.44 N ATOM 0 H ARG A 28 -25.391 19.429 9.763 1.00 70.33 H new ATOM 0 HA ARG A 28 -23.543 18.858 11.929 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -22.559 21.288 11.371 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -21.826 19.826 10.742 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -22.096 21.416 8.905 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -23.180 20.065 8.640 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -24.450 22.082 8.207 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -25.042 21.424 9.719 1.00 24.21 H new ATOM 0 HE ARG A 28 -22.915 23.215 10.374 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -26.182 23.345 8.936 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -26.485 24.996 9.488 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -23.311 25.313 11.066 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -24.844 26.114 10.702 1.00 75.44 H new ATOM 422 N ASP A 29 -25.959 19.950 12.470 1.00 43.15 N ATOM 423 CA ASP A 29 -26.967 20.710 13.189 1.00 14.34 C ATOM 424 C ASP A 29 -27.050 20.202 14.631 1.00 64.13 C ATOM 425 O ASP A 29 -28.118 20.222 15.239 1.00 34.24 O ATOM 426 CB ASP A 29 -28.346 20.541 12.549 1.00 21.22 C ATOM 427 CG ASP A 29 -28.330 20.243 11.048 1.00 54.34 C ATOM 428 OD1 ASP A 29 -28.452 19.084 10.625 1.00 54.13 O ATOM 429 OD2 ASP A 29 -28.182 21.276 10.289 1.00 74.13 O ATOM 0 H ASP A 29 -26.152 18.951 12.393 1.00 43.15 H new ATOM 0 HA ASP A 29 -26.682 21.762 13.158 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -28.870 19.733 13.059 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -28.922 21.451 12.717 1.00 21.22 H new ATOM 435 N TYR A 30 -25.908 19.760 15.134 1.00 41.51 N ATOM 436 CA TYR A 30 -25.837 19.248 16.492 1.00 11.53 C ATOM 437 C TYR A 30 -24.936 20.125 17.363 1.00 53.13 C ATOM 438 O TYR A 30 -23.968 19.641 17.947 1.00 73.45 O ATOM 439 CB TYR A 30 -25.219 17.852 16.386 1.00 62.12 C ATOM 440 CG TYR A 30 -26.182 16.784 15.864 1.00 0.24 C ATOM 441 CD1 TYR A 30 -26.731 16.906 14.603 1.00 52.24 C ATOM 442 CD2 TYR A 30 -26.502 15.698 16.654 1.00 44.31 C ATOM 443 CE1 TYR A 30 -27.637 15.900 14.113 1.00 64.24 C ATOM 444 CE2 TYR A 30 -27.408 14.692 16.162 1.00 70.11 C ATOM 445 CZ TYR A 30 -27.931 14.843 14.916 1.00 33.21 C ATOM 446 OH TYR A 30 -28.787 13.893 14.452 1.00 50.52 O ATOM 0 H TYR A 30 -25.024 19.746 14.626 1.00 41.51 H new ATOM 0 HA TYR A 30 -26.827 19.234 16.948 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -24.352 17.899 15.727 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -24.856 17.551 17.369 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -26.481 17.755 13.985 1.00 52.24 H new ATOM 0 HD2 TYR A 30 -26.073 15.603 17.641 1.00 44.31 H new ATOM 0 HE1 TYR A 30 -28.074 15.983 13.129 1.00 64.24 H new ATOM 0 HE2 TYR A 30 -27.666 13.837 16.769 1.00 70.11 H new ATOM 0 HH TYR A 30 -28.903 13.197 15.132 1.00 50.52 H new ATOM 456 N ASN A 31 -25.286 21.402 17.424 1.00 24.23 N ATOM 457 CA ASN A 31 -24.522 22.351 18.213 1.00 24.22 C ATOM 458 C ASN A 31 -23.057 22.313 17.772 1.00 75.13 C ATOM 459 O ASN A 31 -22.161 22.624 18.556 1.00 72.02 O ATOM 460 CB ASN A 31 -24.577 22.001 19.701 1.00 4.34 C ATOM 461 CG ASN A 31 -26.011 21.697 20.141 1.00 24.52 C ATOM 462 OD1 ASN A 31 -26.306 20.661 20.714 1.00 4.53 O ATOM 463 ND2 ASN A 31 -26.883 22.655 19.840 1.00 11.34 N ATOM 0 H ASN A 31 -26.090 21.801 16.939 1.00 24.23 H new ATOM 0 HA ASN A 31 -24.953 23.340 18.059 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -23.942 21.138 19.899 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -24.181 22.830 20.288 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -27.866 22.547 20.090 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -26.569 23.498 19.359 1.00 11.34 H new ATOM 470 N LYS A 32 -22.860 21.929 16.520 1.00 20.01 N ATOM 471 CA LYS A 32 -21.519 21.845 15.966 1.00 20.33 C ATOM 472 C LYS A 32 -21.591 21.994 14.444 1.00 41.32 C ATOM 473 O LYS A 32 -20.830 21.357 13.718 1.00 2.20 O ATOM 474 CB LYS A 32 -20.828 20.562 16.426 1.00 1.13 C ATOM 475 CG LYS A 32 -19.380 20.836 16.838 1.00 15.21 C ATOM 476 CD LYS A 32 -18.435 19.782 16.255 1.00 71.15 C ATOM 477 CE LYS A 32 -17.235 19.554 17.176 1.00 1.35 C ATOM 478 NZ LYS A 32 -16.214 18.722 16.499 1.00 64.44 N ATOM 0 H LYS A 32 -23.606 21.673 15.873 1.00 20.01 H new ATOM 0 HA LYS A 32 -20.901 22.662 16.338 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -21.374 20.132 17.266 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -20.848 19.826 15.622 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -19.082 21.827 16.495 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -19.302 20.838 17.925 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -18.973 18.845 16.113 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -18.088 20.102 15.272 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -16.801 20.512 17.462 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -17.561 19.065 18.094 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -15.406 18.576 17.137 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -16.627 17.801 16.248 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -15.891 19.203 15.636 1.00 64.44 H new TER 491 LYS A 32